2,4-dimethyl-5-[[5-[4-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]methyl]-1,3-thiazole

C18H21F3N4S — CID 163349217

IUPAC2,4-dimethyl-5-[[5-[4-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]methyl]-1,3-thiazole
SMILESCc1nc(C)c(CN2CCC3CN(c4cc(C(F)(F)F)ccn4)CC32)s1
InChIInChI=1S/C18H21F3N4S/c1-11-16(26-12(2)23-11)10-24-6-4-13-8-25(9-15(13)24)17-7-14(3-5-22-17)18(19,20)21/h3,5,7,13,15H,4,6,8-10H2,1-2H3
InChIKeyRRTYLIGWUMJXCH-UHFFFAOYSA-N
MW382.46 g/mol
LogP3.88
Rot. Bonds3

About 2,4-dimethyl-5-[[5-[4-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]methyl]-1,3-thiazole

2,4-dimethyl-5-[[5-[4-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]methyl]-1,3-thiazole (PubChem CID 163349217) has the molecular formula C18H21F3N4S and a molecular weight of 382.46 g/mol. Its IUPAC name is 2,4-dimethyl-5-[[5-[4-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name2,4-dimethyl-5-[[5-[4-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]methyl]-1,3-thiazole
PubChem CID163349217
Molecular FormulaC18H21F3N4S
Molecular Weight382.46 g/mol
Exact Mass382.14
IUPAC Name2,4-dimethyl-5-[[5-[4-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]methyl]-1,3-thiazole
SMILESCc1nc(C)c(CN2CCC3CN(c4cc(C(F)(F)F)ccn4)CC32)s1
InChIInChI=1S/C18H21F3N4S/c1-11-16(26-12(2)23-11)10-24-6-4-13-8-25(9-15(13)24)17-7-14(3-5-22-17)18(19,20)21/h3,5,7,13,15H,4,6,8-10H2,1-2H3
InChIKeyRRTYLIGWUMJXCH-UHFFFAOYSA-N
XLogP3.88
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2,4-dimethyl-5-[[5-[4-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]methyl]-1,3-thiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-5-[[5-[4-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]methyl]-1,3-thiazole?
The IUPAC name of 2,4-dimethyl-5-[[5-[4-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]methyl]-1,3-thiazole (CID 163349217) is 2,4-dimethyl-5-[[5-[4-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 2,4-dimethyl-5-[[5-[4-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]methyl]-1,3-thiazole?
The canonical SMILES for 2,4-dimethyl-5-[[5-[4-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]methyl]-1,3-thiazole is Cc1nc(C)c(CN2CCC3CN(c4cc(C(F)(F)F)ccn4)CC32)s1.
What is the InChIKey of 2,4-dimethyl-5-[[5-[4-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]methyl]-1,3-thiazole?
The InChIKey is RRTYLIGWUMJXCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4S/c1-11-16(26-12(2)23-11)10-24-6-4-13-8-25(9-15(13)24)17-7-14(3-5-22-17)18(19,20)21/h3,5,7,13,15H,4,6,8-10H2,1-2H3.
What are the key properties of 2,4-dimethyl-5-[[5-[4-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]methyl]-1,3-thiazole?
2,4-dimethyl-5-[[5-[4-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]methyl]-1,3-thiazole has a molecular weight of 382.46 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-5-[[5-[4-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 163349217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).